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´ó¼ÒºÃ ³õѧVASP£¬ºÜ¶à¼òµ¥µÄ¶«Î÷¶¼²»¶® ×î½üÕÕ×ÅÀý×Ó×ö¾§¸ñ³£ÊýµÄ¼ÆËã Àý×ÓÉÏ˵ÓÃÒ»¸ö½Å±¾À´È·¶¨POSCATÎļþ ÎÒдºÃÁËINCAT KPOINTS POTCAR È»ºó½Å±¾ÊÇÕâÑùµÄ #!/bin/sh rm WAVECAR for i in 3.8 3.85 3.9 3.95 4.0 4.05 4.1 4.15 4.2 4.25 4.3 do cat > POSCAR < Al-fcc $i 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 1 Direct 0 0 0 ! echo "a = $i angstrom "; time vasp E='grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f \n" , $5}' ' V='grep "volume" OUTCAR | tail -1 | awk '{printf "%12.4f \n" , $5}' ' echo %V $E >>EtVo.dat done È»ºóÓÃchmod +x run_a0ÃüÁîʹËû±ä³É¿ÉÖ´ÐÐÎļþ È»ºó./run_a0 ¾Í³öÏÖÁË ./run_a0: line 15: vasp: command not found real 0m0.000s user 0m0.000s sys 0m0.001s ./run_a0: line 16: fg: no job control ./run_a0: line 17: fg: no job control a = 4.25 angstrom ./run_a0: line 15: vasp: command not found real 0m0.000s user 0m0.000s sys 0m0.001s ./run_a0: line 16: fg: no job control ./run_a0: line 17: fg: no job control a = 4.3 angstrom ./run_a0: line 15: vasp: command not found real 0m0.000s user 0m0.000s sys 0m0.001s ./run_a0: line 16: fg: no job control ./run_a0: line 17: fg: no job control ÎÒ²»Ã÷°×ÕâÊÇʲôÒâ˼ Çë½Ì¸÷λÁË »¹ÓбàдºÃ½Å±¾Ö®ºóµ½µ×ÔõÑùÔËÐвÅÄÜ×ö¾§¸ñ²ÎÊýµÄ¼ÆËãÄØ£¿ ÊÇÔËÐÐÕâ¸ö½Å±¾»¹ÊÇ£¿ |
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7Â¥2009-09-06 22:58:52
fanchen021
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2Â¥2009-09-06 21:03:15
snail594
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3Â¥2009-09-06 21:27:40
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4Â¥2009-09-06 21:50:37













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